[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

C26H29F2N5O2 — CID 46051871

IUPAC[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1coc(CN2CCN(Cc3ccc(F)cc3F)CC2)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29F2N5O2/c27-21-7-6-20(23(28)16-21)17-30-8-10-31(11-9-30)18-25-29-24(19-35-25)26(34)33-14-12-32(13-15-33)22-4-2-1-3-5-22/h1-7,16,19H,8-15,17-18H2
InChIKeyMMHSDDRDFZDYSX-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.23
Rot. Bonds6

About [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 46051871) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID46051871
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1coc(CN2CCN(Cc3ccc(F)cc3F)CC2)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29F2N5O2/c27-21-7-6-20(23(28)16-21)17-30-8-10-31(11-9-30)18-25-29-24(19-35-25)26(34)33-14-12-32(13-15-33)22-4-2-1-3-5-22/h1-7,16,19H,8-15,17-18H2
InChIKeyMMHSDDRDFZDYSX-UHFFFAOYSA-N
XLogP3.23
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051863
(4-ethylpiperazin-1-yl)-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42850996
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986635
[2-(2-aminoethyl)-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3854320
[2-[[4-[(2R)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92986674
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051435
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986639
(4-benzylpiperazin-1-yl)-[2-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856327
[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 46001147
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
[2-[[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 92986697
azocan-1-yl-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
CID 42509334

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 46051871) is [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1coc(CN2CCN(Cc3ccc(F)cc3F)CC2)n1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is MMHSDDRDFZDYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c27-21-7-6-20(23(28)16-21)17-30-8-10-31(11-9-30)18-25-29-24(19-35-25)26(34)33-14-12-32(13-15-33)22-4-2-1-3-5-22/h1-7,16,19H,8-15,17-18H2.
What are the key properties of [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 481.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 46051871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).